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Cs4H4SeS3O16

Alexandria ALEX

Alex-ID: agm005229466 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Cs4H4SeS3O16
Alex-ID
agm005229466
Elements
5
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
500.34
ų
Cell a
7.9452
Å
Cell b
7.9484
Å
Cell c
8.3855
Å
α angle
90.01
°
β angle
89.73
°
γ angle
70.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4H4SeS3O16
Cs
4.00 · 14.3%
H
4.00 · 14.3%
Se
1.00 · 3.6%
S
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.9472
eV/atom
Corrected total energy
-166.1109
eV
Raw total energy
-152.8839
eV

Electronic Structure

Indirect band gap
3.8843
eV
Direct band gap
3.8843
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1295
μB

Additional Information

Prototype ID

AB3C4D4E16_16_spg1

Decomposition

CsHSeO4 CsHSO4

Computed at

2023-05-11 08:23:58.641397

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229466).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005229466
data_agm005229466
_cell_length_a     7.94520
_cell_length_b     7.94843
_cell_length_c     8.38547
_cell_angle_alpha  90.01147
_cell_angle_beta   89.72983
_cell_angle_gamma  70.88174
_cell_volume       500.34413
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.69917 0.78947 0.62418 1.00000
  Cs2 Cs 0.80126 0.20760 0.12315 1.00000
  Cs3 Cs 0.29817 0.21139 0.36573 1.00000
  Cs4 Cs 0.20722 0.78610 0.87423 1.00000
  H1 H 0.54693 0.37514 0.80545 1.00000
  H2 H 0.94166 0.63239 0.29293 1.00000
  H3 H 0.44172 0.63173 0.20921 1.00000
  H4 H 0.06609 0.37460 0.70728 1.00000
  Se1 Se 0.78536 0.24974 0.63174 1.00000
  S1 S 0.71426 0.74765 0.13354 1.00000
  S2 S 0.21056 0.75442 0.36546 1.00000
  S3 S 0.28941 0.24507 0.86768 1.00000
  O1 O 0.68417 0.19783 0.47770 1.00000
  O2 O 0.80727 0.79124 0.99704 1.00000
  O3 O 0.30243 0.80183 0.50015 1.00000
  O4 O 0.19215 0.19535 0.99776 1.00000
  O5 O 0.62922 0.42522 0.73887 1.00000
  O6 O 0.85376 0.58899 0.23026 1.00000
  O7 O 0.35050 0.59223 0.27174 1.00000
  O8 O 0.15469 0.41131 0.77597 1.00000
  O9 O 0.86411 0.08347 0.75811 1.00000
  O10 O 0.64348 0.89589 0.24572 1.00000
  O11 O 0.14223 0.89937 0.25022 1.00000
  O12 O 0.36106 0.10372 0.74931 1.00000
  O13 O 0.93304 0.34767 0.57716 1.00000
  O14 O 0.58071 0.66430 0.08468 1.00000
  O15 O 0.07573 0.67361 0.41717 1.00000
  O16 O 0.42367 0.32267 0.92755 1.00000
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